N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 501683
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12C(C(=O)NCc3cc4c([nH]cc4)cc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N3O3/c1-26-14-3-5-18-15(9-14)16(10-19(24)23-18)20(25)22-11-12-2-4-17-13(8-12)6-7-21-17/h2-9,16,21H,10-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: BMOQDEQQZDQUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.178944
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8216606
• LogD (pH = 7.4): 1.8216606
• Log P: 1.8216606
• 摩尔折射率: 99.307 cm^3
• 极化性: 38.515694 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.94
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4